IMPPAT Phytochemical information: 
(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal

(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
Summary

SMILES: O=C/C(=C/CC/C(=C/COC1CCCCO1)/C)/C
InChI: InChI=1S/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3/b13-9+,14-7+
InChIKey: WYXVNCHVXOXVRH-BTLVJFLNSA-N
DeepSMILES: O=C/C=C/CC/C=C/COCCCCCO6)))))))))/C)))))/C
Scaffold Graph/Node/Bond level: C1CCOCC1
Scaffold Graph/Node level: C1CCOCC1
Scaffold Graph level: C1CCCCC1
Functional groups: C/C=C(\C)C=O; C/C=C(/C)C; COC(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
2,6-octadienal,2,6-dimethyl-8-(tetrahydro-2h-2-pyranyloxy)
External chemical identifiers:
CID:CID_5367953; SureChEMBL:SCHEMBL7681236
Chemical structure download


(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 252.35
Log P RDKit 3.4
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.39557


(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.76
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No